[2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

C13H14BrNO4 — CID 2530944

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)NC2CC2)c1
InChIInChI=1S/C13H14BrNO4/c1-18-9-4-5-11(14)10(6-9)13(17)19-7-12(16)15-8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,15,16)
InChIKeyKCGBKHHQZFHSOX-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.89
Rot. Bonds5

About [2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2530944) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID2530944
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)NC2CC2)c1
InChIInChI=1S/C13H14BrNO4/c1-18-9-4-5-11(14)10(6-9)13(17)19-7-12(16)15-8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,15,16)
InChIKeyKCGBKHHQZFHSOX-UHFFFAOYSA-N
XLogP1.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 2530944) is [2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)NC2CC2)c1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is KCGBKHHQZFHSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-18-9-4-5-11(14)10(6-9)13(17)19-7-12(16)15-8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,15,16).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 328.16 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2530944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).